[gmx-users] GLUH problem
tamu_jason at hotmail.com
Fri Mar 17 05:52:28 CET 2006
I am trying to use pdb2gmx to generate files for my molecules. I have
protonated GLU in it. So I am using GLUH as the residue name. However the
program complains that
Fatal error: Atom HE2 in residue GLU 4 not found in rtp entry with 10 atoms
while sorting atoms. Maybe different protonation state.
Remove this hydrogen or choose a different protonation state.
Option -ignh will ignore all hydrogens in the input.
But I do find HE2 for GLUH in ffG43a1.rtp. It seems that pdb2gmx can't
recongnize GLUH. I am using gromacs 3.2.1. Could anyone give me any hints on
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